[Cdk-user] generating SMILES string for molecular fragments

[Bala B K <bk...@gm...>]

Hi all,
I have a question regarding generating SMILES strings for fragments of
a molecule. Say I have a molecule for which I have already generated
the SMILES string, which means that ring perception, canonicalization
etc. have been done. Now during the course of a reaction, I split the
molecule into two and want to generate the SMILES string for both
pieces. Does the SMILESGenerator do ring perception again or does it
use the previous information. If it doesn't use the information
computed in the previous calculation, how can I make it use that
information so that it runs faster.

Thanks,
Bala.